Abstract
Two nonequilibrium methods for simulating homogeneous periodic heat flow are applied to 108 three-dimensional soft spheres in both the fluid and face-centered cubic solid phases. Both nonequilibrium methods use irreversible thermodynamics to express heat conductivity in terms of the work required to generate heat flow. The Evans-Gillan method, derived from Green-Kubo theory, correctly reproduces Ashurst's heat conductivities. An approach based on Gauss' principle of least constraint, in which the heat flow is constrained to a fixed value, fails this test. Heat flow is an inhomogeneous, nonlinear function of particle velocities and coordinates. Thus, Gauss' principle cannot be relied upon for treating inhomogeneous nonlinear nonholonomic constraints.
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References
W. G. Hoover,Ann. Rev. Phys. Chem. 34:103 (1983).
D. Levesque, L. Verlet, and J. Kürkijarvi,Phys. Rev. 7A:1690 (1973).
B. L. Holian, W. G. Hoover, B. Moran, and G. K. Straub,Phys. Rev. 22A:2798 (1980).
A. J. C. Ladd and W. G. Hoover,Phys. Rev. 28B:1756 (1983).
See, for instance, International Seminar on Recent Developments in Nonequilibrium Thermodynamics-Barcelona, Spain-26–30 September 1983, to be published by Springer Verlag.
W. G. Hoover,Physica 118A:111 (1983); for a comprehensive clear review, see D. J. Evans and G. P. Morriss, Non-Newtonian Molecular Dynamics,Computer Phys. Rep. 1:297 (1984).
D. J. Evans,Phys. Lett. 91A:457 (1982); M. J. Gillan and M. Dixon,J. Phys. C:Solid State Phys. 16:869 (1983).
W. T. Ashurst, Dense Fluid Shear Viscosity and Thermal Conductivity via Non-Equilibrium Molecular Dynamics, Ph.D dissertation, University of California at Davis (1974); W. T. Ashurst, Determination of Thermal Conductivity Coefficient via Non- Equilibrium Molecular Dynamics, inAdvances in Thermal Conductivity, R. L. Reisbig and H. J. Sauer, eds., Proc. Intl. Conf. on Thermal Conductivity (Lake Ozark, Missouri, November 5–7, 1973).
See the references to the Horrocks, McLaughlin, Andrade model cited in Ashurst's Ref. 8.
See, for instance, P. G. Klemens,High Temp. High Pressure 15:249 (1983).
J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird,Molecular Theory of Gases and Liquids (Wiley, New York, 1954), pp. 647, 649.
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Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract #W-7405-Eng-48. Work performed at U.C. Davis-Livermore with the support of the Army Research Office and the Air Force Office of Scientific Research.
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Hoover, W.G., Moran, B. & Haile, J.M. Homogeneous periodic heat flow via nonequilibrium molecular dynamics. J Stat Phys 37, 109–121 (1984). https://doi.org/10.1007/BF01012907
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DOI: https://doi.org/10.1007/BF01012907